FMO DATABASE

FMODB ID: P89YX

Calculation Name: 2RG6-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-n-[(1s)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 287

PDB ID: 2RG6

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5790326.683922
FMO2-HF: Nuclear repulsion	5649857.607968
FMO2-HF: Total energy	-140469.075954
FMO2-MP2: Total energy	-140879.741854

3D Structure

Snapshot

Ligand structure

287

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-122.493	-99.255	100.527	-39.433	-84.332	0.038

Interactive mode: IFIE and PIEDA for fragment #347(A:501:287)

Summations of interaction energy for fragment #347(A:501:287)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-122.493	-99.255	100.527	-39.433	-84.332	-0.038

Interaction energy analysis for fragmet #347(A:501:287)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	6	PRO	1	0.855	0.905	15.654	0.519	0.519	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.101	0.064	18.740	-0.027	-0.027	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.027	0.024	13.337	-0.015	-0.015	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.020	-0.021	14.384	0.077	0.077	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.995	0.993	16.124	0.079	0.079	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.016	0.001	14.473	0.008	0.008	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.820	-0.869	16.255	0.180	0.180	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.004	-0.001	11.230	0.032	0.032	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.040	-0.003	13.766	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.906	0.894	14.168	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.061	-0.019	12.542	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.000	0.003	15.456	0.036	0.036	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.032	0.014	6.708	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.947	-0.978	12.824	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.006	-0.004	9.847	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.006	11.444	0.119	0.119	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.877	-0.952	14.003	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.799	0.892	11.939	0.851	0.851	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.054	-0.036	9.413	0.039	0.039	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.014	0.009	12.509	0.076	0.076	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.033	-0.028	10.714	0.081	0.081	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.018	0.017	9.543	0.190	0.190	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.029	-0.009	6.072	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.017	-0.001	6.379	0.534	0.534	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.001	0.005	2.196	-1.865	-0.207	1.213	-0.703	-2.169	0.003
26	A	31	GLY	0	-0.030	0.012	4.249	-0.418	-0.234	-0.001	-0.020	-0.163	0.000
27	A	32	SER	0	-0.013	-0.018	5.933	-0.537	-0.537	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.003	0.002	6.561	0.111	0.111	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.068	0.042	4.424	0.097	0.181	-0.001	-0.011	-0.073	0.000
30	A	35	TYR	0	-0.040	-0.054	4.862	0.397	0.397	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.009	-0.013	6.260	-0.600	-0.600	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.047	0.002	6.421	0.388	0.388	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.035	0.005	2.140	-2.728	-1.509	3.694	-1.365	-3.547	0.010
34	A	39	CYS	0	-0.028	-0.005	5.502	0.090	0.090	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.051	0.042	4.169	-0.800	-0.315	0.008	-0.136	-0.357	0.001
36	A	41	ALA	0	-0.020	-0.020	6.289	-0.789	-0.789	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.006	0.009	8.927	0.174	0.174	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.722	-0.831	10.284	-0.757	-0.757	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.040	-0.054	12.185	0.015	0.015	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.965	14.792	0.512	0.512	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.013	-0.013	12.336	0.059	0.059	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.005	0.015	14.564	0.027	0.027	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.009	9.733	0.062	0.062	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.971	4.684	-0.472	-0.316	-0.001	-0.003	-0.153	0.000
45	A	50	VAL	0	0.023	0.003	5.375	0.168	0.168	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.005	0.003	2.356	0.224	1.931	2.301	-1.066	-2.943	0.004
47	A	52	VAL	0	0.007	-0.002	2.899	-5.524	-3.806	0.477	-0.770	-1.424	-0.008
48	A	53	LYS	1	0.858	0.899	2.529	-2.200	2.959	3.785	-2.808	-6.136	0.027
49	A	54	LYS	1	0.842	0.928	3.813	-0.999	-0.793	0.006	0.036	-0.249	0.000
50	A	55	LEU	0	-0.001	-0.010	5.340	0.675	0.675	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	-0.002	8.174	0.141	0.141	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.871	0.922	11.611	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.045	0.040	10.925	0.067	0.067	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.018	12.772	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.037	0.024	16.075	0.115	0.115	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	0.013	16.692	0.054	0.054	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.108	0.045	16.799	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.023	0.019	14.147	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.084	-0.053	12.505	0.011	0.011	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.043	0.031	11.860	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.840	0.922	12.341	0.311	0.311	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.889	0.952	8.892	0.187	0.187	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.006	-0.005	7.580	-0.585	-0.585	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.019	0.019	8.057	-0.557	-0.557	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.783	0.853	6.203	0.719	0.719	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.718	-0.805	1.731	-26.297	-31.699	16.958	-5.689	-5.866	-0.061
67	A	72	LEU	0	-0.013	-0.003	3.974	-1.320	-1.027	0.002	-0.085	-0.210	0.000
68	A	73	ARG	1	0.891	0.935	6.572	1.471	1.471	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.026	-0.004	3.412	0.040	0.416	0.016	-0.072	-0.320	0.000
70	A	75	LEU	0	-0.031	-0.022	2.088	-1.899	-0.427	3.836	-1.161	-4.147	0.001
71	A	76	LYS	1	0.774	0.875	5.038	2.119	2.132	-0.001	-0.004	-0.008	0.000
72	A	77	HIS	0	-0.080	-0.037	8.042	0.265	0.265	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.029	6.127	0.369	0.369	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.941	0.974	8.215	0.749	0.749	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.085	0.042	10.192	0.133	0.133	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.837	-0.917	10.741	0.366	0.366	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.025	-0.005	10.840	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.008	5.696	0.512	0.512	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.075	-0.021	2.478	-3.865	-1.434	1.925	-1.062	-3.294	0.012
80	A	85	GLY	0	0.055	0.030	5.560	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.061	-0.034	4.627	-1.134	-0.909	-0.001	-0.013	-0.212	0.000
82	A	87	LEU	0	0.000	-0.008	6.449	0.440	0.440	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.923	7.197	-0.985	-0.985	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.002	6.601	-0.832	-0.832	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.020	-0.003	8.163	0.428	0.428	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.027	10.152	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	-0.006	12.885	0.030	0.030	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.022	0.020	15.803	0.070	0.070	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.944	0.964	17.996	0.342	0.342	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.025	-0.014	20.533	0.012	0.012	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.074	0.039	19.289	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.925	-0.974	20.652	-0.421	-0.421	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.944	-0.965	20.619	-0.380	-0.380	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.064	-0.026	12.637	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.017	-0.033	16.352	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.930	-0.955	12.327	-0.521	-0.521	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.001	7.247	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.003	0.008	6.674	0.208	0.208	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.007	2.216	-1.583	-0.460	1.750	-0.654	-2.218	-0.001
100	A	105	VAL	0	0.025	0.016	2.720	-3.122	-1.328	0.573	-0.944	-1.423	-0.013
101	A	106	THR	0	0.048	0.026	2.407	-13.006	-8.192	5.391	-2.882	-7.323	-0.027
102	A	107	HIS	0	0.092	0.044	3.823	0.565	0.987	0.000	-0.015	-0.407	0.000
103	A	108	LEU	0	-0.095	-0.030	2.549	-9.857	-3.489	4.562	-3.311	-7.619	0.014
104	A	109	MET	0	-0.014	-0.012	1.692	-7.748	-15.723	19.134	-6.050	-5.110	0.032
105	A	110	GLY	0	0.049	0.012	2.165	-12.118	-10.162	5.285	-2.555	-4.686	-0.045
106	A	111	ALA	0	-0.050	-0.040	2.078	-2.740	-2.204	4.429	-2.347	-2.618	-0.010
107	A	112	ASP	-1	-0.808	-0.883	2.795	3.002	0.272	0.249	3.520	-1.039	-0.006
108	A	113	LEU	0	0.067	0.002	4.299	-0.100	0.035	0.001	-0.016	-0.119	0.000
109	A	114	ASN	0	0.009	0.010	7.653	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.105	-0.061	5.509	0.150	0.150	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.042	0.031	7.215	0.064	0.064	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.011	0.002	9.348	0.030	0.030	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.884	0.946	10.551	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.108	-0.070	9.950	0.019	0.019	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.004	0.016	12.632	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.928	0.956	15.009	-0.156	-0.156	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.038	0.005	12.877	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.019	0.008	17.152	0.017	0.017	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.731	-0.869	19.148	0.210	0.210	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.846	-0.899	20.427	0.167	0.167	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.042	0.033	12.250	0.022	0.022	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.025	-0.026	15.947	0.039	0.039	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.019	17.195	0.053	0.053	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.045	15.134	0.055	0.055	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.018	-0.007	10.898	0.062	0.062	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.016	-0.031	14.228	0.131	0.131	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.035	-0.019	16.610	0.081	0.081	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.035	0.002	12.834	0.077	0.077	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.031	-0.006	12.544	0.128	0.128	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.020	13.534	0.087	0.087	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.830	0.920	15.600	-0.336	-0.336	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.015	0.003	11.348	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.045	-0.034	10.136	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.879	0.945	12.253	-0.305	-0.305	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.057	0.046	9.386	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.010	0.014	7.082	-0.141	-0.141	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.073	-0.052	9.956	-0.234	-0.234	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.057	-0.021	12.637	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.007	10.648	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.963	-0.991	12.161	-0.230	-0.230	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.062	-0.007	6.292	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.020	-0.022	9.186	0.143	0.143	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.027	-0.027	6.462	-1.299	-1.299	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.875	0.921	7.990	-0.374	-0.374	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.820	-0.929	9.271	1.589	1.589	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.028	0.039	9.579	0.395	0.395	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.824	0.902	9.660	-2.439	-2.439	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.048	0.023	10.264	0.296	0.296	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.014	-0.020	7.079	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.034	-0.006	6.204	-0.481	-0.481	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.001	0.026	7.107	0.893	0.893	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.013	-0.007	3.399	-1.199	-0.714	0.012	-0.089	-0.408	0.000
153	A	158	VAL	0	0.001	0.033	4.469	0.340	0.489	-0.001	-0.009	-0.138	0.000
154	A	159	ASN	0	-0.011	-0.016	5.133	-0.968	-0.822	-0.001	-0.007	-0.138	0.000
155	A	160	GLU	-1	-0.893	-0.952	7.451	-0.610	-0.610	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.844	-0.911	9.740	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.179	-0.130	10.522	0.054	0.054	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.848	-0.902	9.647	0.483	0.483	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.018	-0.016	8.813	0.055	0.055	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.854	0.904	5.618	-0.713	-0.713	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.011	-0.006	6.278	0.176	0.176	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.012	-0.011	2.544	-4.963	0.111	3.231	-1.760	-6.544	0.010
163	A	168	ASP	-1	-0.923	-0.982	1.735	-3.409	-7.585	18.402	-7.271	-6.955	0.035
164	A	169	PHE	0	0.003	0.001	2.965	-7.580	-7.283	0.647	1.681	-2.625	-0.004
165	A	170	GLY	0	0.042	0.005	2.441	-5.844	-4.461	1.233	-1.060	-1.556	-0.019
166	A	171	LEU	0	-0.070	-0.031	2.547	-2.572	-1.119	1.414	-0.732	-2.135	0.007
167	A	172	ALA	0	-0.012	0.006	5.612	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.894	0.923	8.925	0.212	0.212	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.036	0.002	11.510	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.005	-0.024	15.043	0.060	0.060	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.910	-0.957	17.842	0.309	0.309	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.809	-0.900	19.034	0.448	0.448	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.856	-0.883	12.039	0.604	0.604	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.071	-0.018	14.942	0.149	0.149	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.018	-0.003	14.395	0.011	0.011	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.000	-0.001	14.439	0.074	0.074	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.056	-0.035	8.380	0.080	0.080	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.041	-0.030	15.040	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.017	0.007	13.689	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.020	-0.011	12.906	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.871	0.954	15.347	-0.523	-0.523	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.060	-0.032	15.783	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.041	-0.052	14.919	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.831	0.893	12.697	-0.824	-0.824	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.010	0.017	17.204	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.029	0.002	19.213	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.803	-0.869	20.029	0.347	0.347	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.012	-0.012	15.165	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.069	-0.014	19.318	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.037	-0.038	20.689	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.023	0.004	22.380	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.006	-0.010	23.473	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.068	-0.021	24.416	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.026	-0.012	23.154	0.015	0.015	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.057	0.038	15.331	0.024	0.024	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.040	0.025	18.120	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.072	0.004	13.596	0.073	0.073	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.017	-0.011	15.107	0.099	0.099	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.037	-0.012	13.769	0.023	0.023	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.676	-0.819	11.172	1.084	1.084	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.019	-0.004	14.150	0.064	0.064	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.009	17.436	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.013	14.517	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.022	0.015	15.211	0.006	0.006	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	-0.022	17.276	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.071	-0.037	18.806	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.012	0.007	13.301	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.016	16.117	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	0.000	18.030	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.823	-0.885	14.616	0.496	0.496	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.021	-0.004	12.324	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.018	0.002	16.188	-0.052	-0.052	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.048	-0.033	19.884	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.072	-0.036	17.193	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.894	0.939	17.652	-0.239	-0.239	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.016	0.021	16.684	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.017	18.877	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.014	21.302	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.031	0.014	20.552	0.038	0.038	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.024	0.015	21.808	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.047	-0.046	22.805	0.035	0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.914	23.826	0.309	0.309	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.121	0.017	20.967	0.005	0.005	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.062	-0.021	25.532	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.845	-0.926	27.163	0.283	0.283	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.020	0.005	22.628	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.009	-0.002	26.084	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.915	0.963	27.810	-0.220	-0.220	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.026	-0.005	25.410	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.015	0.017	23.733	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.019	-0.019	27.971	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.899	0.975	30.910	-0.219	-0.219	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.027	0.011	26.970	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.020	27.429	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.012	30.878	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.056	-0.021	32.345	0.008	0.008	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.009	0.007	30.772	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.064	0.040	33.500	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.001	-0.024	36.012	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.970	-0.982	34.597	0.120	0.120	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.051	0.019	28.808	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.033	0.007	32.296	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.886	0.952	34.404	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.770	0.852	29.332	-0.145	-0.145	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.033	0.012	29.782	0.004	0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.046	0.029	27.612	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.014	0.020	28.837	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.894	-0.962	30.779	0.088	0.088	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.000	-0.002	31.015	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.043	0.018	29.402	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.905	0.944	31.436	-0.096	-0.096	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.002	-0.007	34.406	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.029	0.016	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.029	0.024	30.563	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.056	-0.032	34.279	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.098	-0.049	36.409	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.044	-0.018	32.694	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.023	-0.003	37.338	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.020	-0.014	37.558	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.007	-0.009	35.423	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.000	0.020	36.841	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.867	0.903	31.867	-0.186	-0.186	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.062	-0.012	30.841	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.014	-0.003	33.596	0.014	0.014	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.089	0.025	27.519	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.016	0.016	30.102	0.004	0.004	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.068	-0.039	32.125	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.027	-0.009	27.487	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.008	23.692	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	-0.005	27.515	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.022	-0.011	28.054	0.002	0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.017	0.008	25.365	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.012	-0.002	25.700	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.048	0.005	27.517	0.013	0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.004	27.998	0.006	0.006	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.042	0.022	23.709	0.014	0.014	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.023	-0.016	25.469	0.021	0.021	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.850	-0.917	27.713	0.190	0.190	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.021	0.011	22.895	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.021	-0.017	22.032	0.020	0.020	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.821	-0.887	25.643	0.211	0.211	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.852	0.932	26.296	-0.196	-0.196	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.023	0.057	21.564	0.020	0.020	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.016	22.346	0.017	0.017	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.012	0.017	24.707	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.020	-0.018	24.720	0.020	0.020	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.766	-0.863	25.446	0.166	0.166	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.057	0.011	22.015	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.832	-0.894	23.279	0.142	0.142	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.818	0.902	25.878	-0.156	-0.156	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.722	0.853	19.588	-0.368	-0.368	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.025	21.789	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	0.002	19.568	0.038	0.038	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.070	0.030	16.012	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.007	18.148	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	-0.008	20.506	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.016	20.458	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.007	-0.002	18.131	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.023	0.030	22.288	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.091	-0.034	25.301	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.041	0.006	27.204	0.001	0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.111	-0.083	21.069	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	-0.005	20.270	0.014	0.014	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	0.002	24.605	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.051	-0.030	24.868	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.052	-0.050	20.375	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.099	-0.057	23.471	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.796	-0.896	23.840	0.073	0.073	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.089	-0.042	23.506	0.010	0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.981	23.828	0.039	0.039	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.885	-0.938	20.772	0.122	0.122	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.805	-0.874	18.629	0.277	0.277	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.001	0.004	15.999	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.030	15.841	0.061	0.061	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.002	-0.014	12.447	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.907	-0.936	14.361	-0.300	-0.300	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.033	-0.031	14.692	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.022	0.011	8.200	-0.147	-0.147	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.845	-0.892	13.828	-0.497	-0.497	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.032	0.000	11.319	-0.207	-0.207	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.017	-0.028	13.520	0.044	0.044	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.017	-0.022	9.594	0.071	0.071	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.711	-0.830	10.516	-0.727	-0.727	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.081	-0.017	14.757	0.067	0.067	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.916	0.972	17.616	0.512	0.512	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.893	-0.942	18.311	-0.294	-0.294	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.033	-0.017	17.870	0.017	0.017	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.001	-0.016	20.334	0.009	0.009	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.025	-0.017	18.358	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.866	-0.943	18.857	-0.480	-0.480	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.872	-0.918	20.330	-0.416	-0.416	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.010	-0.016	14.450	-0.095	-0.095	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.877	0.958	15.351	0.406	0.406	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.041	0.010	16.590	-0.066	-0.066	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.017	0.008	15.271	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.034	-0.030	11.110	-0.179	-0.179	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	-0.002	13.530	-0.112	-0.112	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.928	15.824	-0.744	-0.744	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.927	-0.962	11.845	-1.280	-1.280	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.023	-0.004	10.711	-0.117	-0.117	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.051	-0.027	12.882	0.045	0.045	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.032	-0.007	15.965	0.028	0.028	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.038	-0.010	10.215	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.009	13.892	0.105	0.105	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.035	12.724	-0.058	-0.058	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.950	11.212	-0.510	-0.510	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:501:287)